Molecule
ID:129677
General Information
Molecular Formula
C₁₃H₂₁NO₃
Molecular Mass
239.31074
Exact Mass
239.15214354
Charge
0
InChI
InChI=1S/C13H21NO3/c1-4-16-11-8-10(6-7-14)9-12(17-5-2)13(11)15-3/h8-9H,4-7,14H2,1-3H3
InChIKey
ROKMKYBLAPLLER-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(OCC)c(c(c1)OCC)OC
Isomeric Smiles
COc1c(cc(cc1OCC)CCN)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3805659
LogD (pH = 7.4)
-0.6607746
Log P
1.6282775
Molar Refractivity
68.1732
Polarizability
26.696232
Polar Surface Area
53.71
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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